2-[5-(2-fluorophenyl)-6-methyl-4-oxo-3,4-dihydro-2H-1,3-oxazin-3-yl]-2-methylpropanoic acid

• ChemBase ID: 40513
• Molecular Formular: C15H16FNO4
• Molecular Mass: 293.2902432
• Monoisotopic Mass: 293.10633622
• SMILES: N1(C(=O)C(=C(OC1)C)c1c(F)cccc1)C(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(N1COC(=C(C1=O)c1ccccc1F)C)(C)C
• InChI: InChI=1S/C15H16FNO4/c1-9-12(10-6-4-5-7-11(10)16)13(18)17(8-21-9)15(2,3)14(19)20/h4-7H,8H2,1-3H3,(H,19,20)
• InChIKey: VCYDHNHROVDGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-fluorophenyl)-6-methyl-4-oxo-3,4-dihydro-2H-1,3-oxazin-3-yl]-2-methylpropanoic acid
• IUPAC Traditional name: 2-[5-(2-fluorophenyl)-6-methyl-4-oxo-2H-1,3-oxazin-3-yl]-2-methylpropanoic acid
• Synonyms: 2-[5-(2-Fluorophenyl)-6-methyl-4-oxo-2H-1,3-oxazin-3(4H)-yl]-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD11553017
• PubChem SID: 162045276
• PubChem CID: 36995404

CALCULATED PROPERTIES

• Acid pKa: 3.6435192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1435642
• LogD (pH = 7.4): -1.3303888
• Log P: 1.9969903
• Molar Refractivity: 74.2558 cm^3
• Polarizability: 28.167511 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 °C; 193°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%